2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-amine

• ChemBase ID: 120511
• Molecular Formular: C13H8Cl2N2O
• Molecular Mass: 279.12142
• Monoisotopic Mass: 278.00136825
• SMILES: c1(nc2c(o1)ccc(c2)N)c1c(ccc(c1)Cl)Cl
• Canonical SMILES: Nc1ccc2c(c1)nc(o2)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C13H8Cl2N2O/c14-7-1-3-10(15)9(5-7)13-17-11-6-8(16)2-4-12(11)18-13/h1-6H,16H2
• InChIKey: CEBMGSOURCAPDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-amine
• IUPAC Traditional name: 2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-amine
• Synonyms: 2-(2,5-dichlorophenyl)benzo[d]oxazol-5-amine

Database IDs

• PubChem SID: 162214864
• PubChem CID: 721079

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7232955
• LogD (pH = 7.4): 3.7237928
• Log P: 3.723799
• Molar Refractivity: 82.1347 cm^3
• Polarizability: 28.979609 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true